2,3-dimethoxypent-4-enal

C7H12O3 — CID 20654322

IUPAC2,3-dimethoxypent-4-enal
SMILESC=CC(OC)C(C=O)OC
InChIInChI=1S/C7H12O3/c1-4-6(9-2)7(5-8)10-3/h4-7H,1H2,2-3H3
InChIKeyVVBBKAZADRBKKL-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.40
Rot. Bonds5

About 2,3-dimethoxypent-4-enal

2,3-dimethoxypent-4-enal (PubChem CID 20654322) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,3-dimethoxypent-4-enal.

Molecular Properties

Compound Name2,3-dimethoxypent-4-enal
PubChem CID20654322
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,3-dimethoxypent-4-enal
SMILESC=CC(OC)C(C=O)OC
InChIInChI=1S/C7H12O3/c1-4-6(9-2)7(5-8)10-3/h4-7H,1H2,2-3H3
InChIKeyVVBBKAZADRBKKL-UHFFFAOYSA-N
XLogP0.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxypent-4-enal?
The IUPAC name of 2,3-dimethoxypent-4-enal (CID 20654322) is 2,3-dimethoxypent-4-enal.
What is the SMILES notation for 2,3-dimethoxypent-4-enal?
The canonical SMILES for 2,3-dimethoxypent-4-enal is C=CC(OC)C(C=O)OC.
What is the InChIKey of 2,3-dimethoxypent-4-enal?
The InChIKey is VVBBKAZADRBKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-6(9-2)7(5-8)10-3/h4-7H,1H2,2-3H3.
What are the key properties of 2,3-dimethoxypent-4-enal?
2,3-dimethoxypent-4-enal has a molecular weight of 144.17 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxypent-4-enal is sourced from PubChem (CID 20654322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).